1-[(2,4-difluorophenyl)methyl]-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one

C21H18F2N2O — CID 25264957

IUPAC1-[(2,4-difluorophenyl)methyl]-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one
SMILESCC(C)(C)C#Cc1nn(Cc2ccc(F)cc2F)c2ccccc2c1=O
InChIInChI=1S/C21H18F2N2O/c1-21(2,3)11-10-18-20(26)16-6-4-5-7-19(16)25(24-18)13-14-8-9-15(22)12-17(14)23/h4-9,12H,13H2,1-3H3
InChIKeyKTCJIYPGSFMJKT-UHFFFAOYSA-N
MW352.38 g/mol
LogP4.12
Rot. Bonds2

About 1-[(2,4-difluorophenyl)methyl]-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one

1-[(2,4-difluorophenyl)methyl]-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one (PubChem CID 25264957) has the molecular formula C21H18F2N2O and a molecular weight of 352.38 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one
PubChem CID25264957
Molecular FormulaC21H18F2N2O
Molecular Weight352.38 g/mol
Exact Mass352.14
IUPAC Name1-[(2,4-difluorophenyl)methyl]-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one
SMILESCC(C)(C)C#Cc1nn(Cc2ccc(F)cc2F)c2ccccc2c1=O
InChIInChI=1S/C21H18F2N2O/c1-21(2,3)11-10-18-20(26)16-6-4-5-7-19(16)25(24-18)13-14-8-9-15(22)12-17(14)23/h4-9,12H,13H2,1-3H3
InChIKeyKTCJIYPGSFMJKT-UHFFFAOYSA-N
XLogP4.12
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one (CID 25264957) is 1-[(2,4-difluorophenyl)methyl]-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one is CC(C)(C)C#Cc1nn(Cc2ccc(F)cc2F)c2ccccc2c1=O.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one?
The InChIKey is KTCJIYPGSFMJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O/c1-21(2,3)11-10-18-20(26)16-6-4-5-7-19(16)25(24-18)13-14-8-9-15(22)12-17(14)23/h4-9,12H,13H2,1-3H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one?
1-[(2,4-difluorophenyl)methyl]-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one has a molecular weight of 352.38 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one is sourced from PubChem (CID 25264957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).